data_34595 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34595 _Entry.Title ; Solution structure of DNA:RNA hybrid containing a 2'-deoxy-2'2'-difluorodeoxycytidine (gemcitabine) modification ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-01-27 _Entry.Accession_date 2021-01-27 _Entry.Last_release_date 2021-03-19 _Entry.Original_release_date 2021-03-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Cabrero C. . . . 34595 2 N. Martin-Pintado N. . . . 34595 3 S. Mazzini S. . . . 34595 4 R. Gargallo R. . . . 34595 5 R. Eritja R. . . . 34595 6 A. Avino A. . . . 34595 7 C. Gonzalez C. . . . 34595 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA-RNA HYBRID' . 34595 'Fluorine modification' . 34595 gemcitabine . 34595 'modified DNA' . 34595 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34595 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 113 34595 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-03-24 2021-01-27 update BMRB 'update entry citation' 34595 1 . . 2021-04-05 2021-01-27 original author 'original release' 34595 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7NBL 'BMRB Entry Tracking System' 34595 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34595 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33772916 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Effects of Incorporation of 2'-Deoxy-2'2'-Difluorodeoxycytidine (Gemcitabine) in A- and B-Form Duplexes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Citation.Journal_volume 27 _Citation.Journal_issue 26 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3765 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7351 _Citation.Page_last 7355 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Cabrero C. . . . 34595 1 2 N. Martin-Pintado N. . . . 34595 1 3 S. Mazzini S. . . . 34595 1 4 R. Gargallo R. . . . 34595 1 5 R. Eritja R. . . . 34595 1 6 A. Avino A. . . . 34595 1 7 C. Gonzalez C. . . . 34595 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34595 _Assembly.ID 1 _Assembly.Name "DNA (5'-D(*CP*TP*AP*(FFC)P*AP*CP*GP*G)-3'), RNA (5'-R(*CP*CP*GP*UP*GP*UP*AP*G)-3')" _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34595 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34595 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34595 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CTAXACGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2447.587 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DC . 34595 1 2 . DT . 34595 1 3 . DA . 34595 1 4 . U7B . 34595 1 5 . DA . 34595 1 6 . DC . 34595 1 7 . DG . 34595 1 8 . DG . 34595 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DC 1 1 34595 1 . DT 2 2 34595 1 . DA 3 3 34595 1 . U7B 4 4 34595 1 . DA 5 5 34595 1 . DC 6 6 34595 1 . DG 7 7 34595 1 . DG 8 8 34595 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34595 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CCGUGUAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2542.561 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . C . 34595 2 2 . C . 34595 2 3 . G . 34595 2 4 . U . 34595 2 5 . G . 34595 2 6 . U . 34595 2 7 . A . 34595 2 8 . G . 34595 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . C 1 1 34595 2 . C 2 2 34595 2 . G 3 3 34595 2 . U 4 4 34595 2 . G 5 5 34595 2 . U 6 6 34595 2 . A 7 7 34595 2 . G 8 8 34595 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 34595 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34595 1 2 2 $entity_2 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34595 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 34595 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34595 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34595 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_U7B _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_U7B _Chem_comp.Entry_ID 34595 _Chem_comp.ID U7B _Chem_comp.Provenance PDB _Chem_comp.Name 2'-deoxy-2'2'-difluorodeoxycytidine _Chem_comp.Type 'DNA linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code U7B _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms ; [(2~{R},3~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-4,4-bis(fluoranyl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite ; _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C9 H12 F2 N3 O7 P' _Chem_comp.Formula_weight 343.178 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34595 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 M DNA (5'-D(*CP*TP*AP*(FFC)P*AP*CP*GP*G)-3'), 0.5 M RNA (5'-R(*CP*CP*GP*UP*GP*UP*AP*G)-3'), 25 mM sodium phosphate, 100 mM sodium chloride, 0.5 % v/v DSS, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*CP*TP*AP*(FFC)P*AP*CP*GP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . M . . . . 34595 1 2 "RNA (5'-R(*CP*CP*GP*UP*GP*UP*AP*G)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 0.5 . . M . . . . 34595 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34595 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34595 1 5 DSS 'natural abundance' . . . . . . 0.5 . . '% v/v' . . . . 34595 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34595 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 M DNA (5'-D(*CP*TP*AP*(FFC)P*AP*CP*GP*G)-3'), 0.5 M RNA (5'-R(*CP*CP*GP*UP*GP*UP*AP*G)-3'), 25 mM sodium phosphate, 100 mM sodium chloride, 0.5 % v/v DSS, 100% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "DNA (5'-D(*CP*TP*AP*(FFC)P*AP*CP*GP*G)-3')" 'natural abundance' 1 $assembly 1 $entity_1 . . 0.5 . . M . . . . 34595 2 2 "RNA (5'-R(*CP*CP*GP*UP*GP*UP*AP*G)-3')" 'natural abundance' 1 $assembly 2 $entity_2 . . 0.5 . . M . . . . 34595 2 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 34595 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34595 2 5 DSS 'natural abundance' . . . . . . 0.5 . . '% v/v' . . . . 34595 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34595 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 125 . mM 34595 1 pH 7 . pH 34595 1 pressure 1 . atm 34595 1 temperature 278 . K 34595 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34595 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 125 . mM 34595 2 pH 7 . pH 34595 2 pressure 1 . atm 34595 2 temperature 298 . K 34595 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34595 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34595 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34595 1 processing . 34595 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34595 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard & Kneller' . . 34595 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34595 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34595 _Software.ID 3 _Software.Type . _Software.Name Amber _Software.Version 18 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34595 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34595 3 'structure calculation' . 34595 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34595 _Software.ID 4 _Software.Type . _Software.Name MOLMOL _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 34595 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34595 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34595 _Software.ID 5 _Software.Type . _Software.Name 3DNA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lu & Olson' . . 34595 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34595 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34595 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34595 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 34595 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 34595 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34595 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34595 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34595 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34595 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34595 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34595 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34595 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34595 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 34595 1 2 '2D 1H-1H TOCSY' . . . 34595 1 3 '2D 1H-1H COSY' . . . 34595 1 4 '2D 1H-1H NOESY' . . . 34595 1 5 '2D 1H-1H TOCSY' . . . 34595 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 DC H1' H 1 5.719 0.002 . . . . . . A 1 DC H1' . 34595 1 2 . 1 . 1 1 1 DC H2' H 1 2.525 0.005 . . . . . . A 1 DC H2' . 34595 1 3 . 1 . 1 1 1 DC H2'' H 1 2.640 0.006 . . . . . . A 1 DC H2'' . 34595 1 4 . 1 . 1 1 1 DC H5 H 1 5.964 0.004 . . . . . . A 1 DC H5 . 34595 1 5 . 1 . 1 1 1 DC H6 H 1 7.978 0.007 . . . . . . A 1 DC H6 . 34595 1 6 . 1 . 1 1 1 DC H41 H 1 8.340 0.005 . . . . . . A 1 DC H41 . 34595 1 7 . 1 . 1 1 1 DC H42 H 1 7.198 0.004 . . . . . . A 1 DC H42 . 34595 1 8 . 1 . 1 2 2 DT H1' H 1 6.125 0.008 . . . . . . A 2 DT H1' . 34595 1 9 . 1 . 1 2 2 DT H2' H 1 2.439 0.028 . . . . . . A 2 DT H2' . 34595 1 10 . 1 . 1 2 2 DT H2'' H 1 2.760 0.009 . . . . . . A 2 DT H2'' . 34595 1 11 . 1 . 1 2 2 DT H3 H 1 13.934 0.000 . . . . . . A 2 DT H3 . 34595 1 12 . 1 . 1 2 2 DT H3' H 1 5.008 0.010 . . . . . . A 2 DT H3' . 34595 1 13 . 1 . 1 2 2 DT H4' H 1 4.352 0.004 . . . . . . A 2 DT H4' . 34595 1 14 . 1 . 1 2 2 DT H6 H 1 7.873 0.004 . . . . . . A 2 DT H6 . 34595 1 15 . 1 . 1 2 2 DT H71 H 1 1.716 0.010 . . . . . . A 2 DT H71 . 34595 1 16 . 1 . 1 2 2 DT H72 H 1 1.726 0.010 . . . . . . A 2 DT H72 . 34595 1 17 . 1 . 1 2 2 DT H73 H 1 1.726 0.010 . . . . . . A 2 DT H73 . 34595 1 18 . 1 . 1 3 3 DA H1' H 1 6.235 0.027 . . . . . . A 3 DA H1' . 34595 1 19 . 1 . 1 3 3 DA H2 H 1 7.140 0.005 . . . . . . A 3 DA H2 . 34595 1 20 . 1 . 1 3 3 DA H2' H 1 2.693 0.026 . . . . . . A 3 DA H2' . 34595 1 21 . 1 . 1 3 3 DA H2'' H 1 2.881 0.023 . . . . . . A 3 DA H2'' . 34595 1 22 . 1 . 1 3 3 DA H3' H 1 5.037 0.006 . . . . . . A 3 DA H3' . 34595 1 23 . 1 . 1 3 3 DA H4' H 1 4.327 0.102 . . . . . . A 3 DA H4' . 34595 1 24 . 1 . 1 3 3 DA H8 H 1 8.310 0.049 . . . . . . A 3 DA H8 . 34595 1 25 . 1 . 1 3 3 DA H61 H 1 6.199 0.000 . . . . . . A 3 DA H61 . 34595 1 26 . 1 . 1 4 4 U7B H1' H 1 5.655 0.003 . . . . . . A 4 U7B H1' . 34595 1 27 . 1 . 1 4 4 U7B H3' H 1 4.590 0.000 . . . . . . A 4 U7B H3' . 34595 1 28 . 1 . 1 4 4 U7B H4' H 1 4.309 0.000 . . . . . . A 4 U7B H4' . 34595 1 29 . 1 . 1 4 4 U7B H5 H 1 5.386 0.003 . . . . . . A 4 U7B H5 . 34595 1 30 . 1 . 1 4 4 U7B H6 H 1 7.152 0.005 . . . . . . A 4 U7B H6 . 34595 1 31 . 1 . 1 4 4 U7B H41 H 1 7.120 0.000 . . . . . . A 4 U7B H41 . 34595 1 32 . 1 . 1 4 4 U7B H42 H 1 8.047 0.000 . . . . . . A 4 U7B H42 . 34595 1 33 . 1 . 1 5 5 DA H1' H 1 6.180 0.006 . . . . . . A 5 DA H1' . 34595 1 34 . 1 . 1 5 5 DA H2 H 1 7.611 0.002 . . . . . . A 5 DA H2 . 34595 1 35 . 1 . 1 5 5 DA H2' H 1 2.726 0.005 . . . . . . A 5 DA H2' . 34595 1 36 . 1 . 1 5 5 DA H2'' H 1 2.836 0.005 . . . . . . A 5 DA H2'' . 34595 1 37 . 1 . 1 5 5 DA H3' H 1 4.998 0.001 . . . . . . A 5 DA H3' . 34595 1 38 . 1 . 1 5 5 DA H8 H 1 8.090 0.002 . . . . . . A 5 DA H8 . 34595 1 39 . 1 . 1 5 5 DA H61 H 1 5.774 0.000 . . . . . . A 5 DA H61 . 34595 1 40 . 1 . 1 5 5 DA H62 H 1 8.091 0.000 . . . . . . A 5 DA H62 . 34595 1 41 . 1 . 1 6 6 DC H1' H 1 5.768 0.008 . . . . . . A 6 DC H1' . 34595 1 42 . 1 . 1 6 6 DC H2' H 1 2.150 0.005 . . . . . . A 6 DC H2' . 34595 1 43 . 1 . 1 6 6 DC H2'' H 1 2.460 0.006 . . . . . . A 6 DC H2'' . 34595 1 44 . 1 . 1 6 6 DC H3' H 1 4.771 0.004 . . . . . . A 6 DC H3' . 34595 1 45 . 1 . 1 6 6 DC H4' H 1 4.188 0.006 . . . . . . A 6 DC H4' . 34595 1 46 . 1 . 1 6 6 DC H5 H 1 5.228 0.005 . . . . . . A 6 DC H5 . 34595 1 47 . 1 . 1 6 6 DC H6 H 1 7.232 0.004 . . . . . . A 6 DC H6 . 34595 1 48 . 1 . 1 6 6 DC H41 H 1 8.070 0.008 . . . . . . A 6 DC H41 . 34595 1 49 . 1 . 1 6 6 DC H42 H 1 6.525 0.003 . . . . . . A 6 DC H42 . 34595 1 50 . 1 . 1 7 7 DG H1 H 1 12.704 0.001 . . . . . . A 7 DG H1 . 34595 1 51 . 1 . 1 7 7 DG H1' H 1 5.946 0.002 . . . . . . A 7 DG H1' . 34595 1 52 . 1 . 1 7 7 DG H2' H 1 2.559 0.003 . . . . . . A 7 DG H2' . 34595 1 53 . 1 . 1 7 7 DG H2'' H 1 2.747 0.004 . . . . . . A 7 DG H2'' . 34595 1 54 . 1 . 1 7 7 DG H3' H 1 4.917 0.001 . . . . . . A 7 DG H3' . 34595 1 55 . 1 . 1 7 7 DG H4' H 1 4.381 0.007 . . . . . . A 7 DG H4' . 34595 1 56 . 1 . 1 7 7 DG H8 H 1 7.591 0.007 . . . . . . A 7 DG H8 . 34595 1 57 . 1 . 1 7 7 DG H21 H 1 5.569 0.000 . . . . . . A 7 DG H21 . 34595 1 58 . 1 . 1 7 7 DG H22 H 1 8.175 0.000 . . . . . . A 7 DG H22 . 34595 1 59 . 1 . 1 8 8 DG H1 H 1 12.706 0.001 . . . . . . A 8 DG H1 . 34595 1 60 . 1 . 1 8 8 DG H1' H 1 6.156 0.004 . . . . . . A 8 DG H1' . 34595 1 61 . 1 . 1 8 8 DG H2' H 1 2.410 0.005 . . . . . . A 8 DG H2' . 34595 1 62 . 1 . 1 8 8 DG H3' H 1 4.623 0.004 . . . . . . A 8 DG H3' . 34595 1 63 . 1 . 1 8 8 DG H4' H 1 4.232 0.009 . . . . . . A 8 DG H4' . 34595 1 64 . 1 . 1 8 8 DG H8 H 1 7.545 0.002 . . . . . . A 8 DG H8 . 34595 1 65 . 2 . 2 1 1 C H1' H 1 5.309 0.001 . . . . . . B 9 C H1' . 34595 1 66 . 2 . 2 1 1 C H2' H 1 4.509 0.000 . . . . . . B 9 C H2' . 34595 1 67 . 2 . 2 1 1 C H5 H 1 5.573 0.006 . . . . . . B 9 C H5 . 34595 1 68 . 2 . 2 1 1 C H6 H 1 7.927 0.004 . . . . . . B 9 C H6 . 34595 1 69 . 2 . 2 1 1 C H41 H 1 8.387 0.004 . . . . . . B 9 C H41 . 34595 1 70 . 2 . 2 1 1 C H42 H 1 6.877 0.003 . . . . . . B 9 C H42 . 34595 1 71 . 2 . 2 2 2 C H1' H 1 5.676 0.008 . . . . . . B 10 C H1' . 34595 1 72 . 2 . 2 2 2 C H5 H 1 5.778 0.021 . . . . . . B 10 C H5 . 34595 1 73 . 2 . 2 2 2 C H6 H 1 7.958 0.003 . . . . . . B 10 C H6 . 34595 1 74 . 2 . 2 2 2 C H41 H 1 8.174 0.012 . . . . . . B 10 C H41 . 34595 1 75 . 2 . 2 2 2 C H42 H 1 6.898 0.003 . . . . . . B 10 C H42 . 34595 1 76 . 2 . 2 3 3 G H1 H 1 12.990 0.002 . . . . . . B 11 G H1 . 34595 1 77 . 2 . 2 3 3 G H1' H 1 5.511 0.001 . . . . . . B 11 G H1' . 34595 1 78 . 2 . 2 3 3 G H2' H 1 4.709 0.000 . . . . . . B 11 G H2' . 34595 1 79 . 2 . 2 3 3 G H4' H 1 4.449 0.000 . . . . . . B 11 G H4' . 34595 1 80 . 2 . 2 3 3 G H8 H 1 7.672 0.004 . . . . . . B 11 G H8 . 34595 1 81 . 2 . 2 3 3 G H21 H 1 5.547 0.000 . . . . . . B 11 G H21 . 34595 1 82 . 2 . 2 3 3 G H22 H 1 7.824 0.000 . . . . . . B 11 G H22 . 34595 1 83 . 2 . 2 4 4 U H1' H 1 5.589 0.113 . . . . . . B 12 U H1' . 34595 1 84 . 2 . 2 4 4 U H2' H 1 4.530 0.000 . . . . . . B 12 U H2' . 34595 1 85 . 2 . 2 4 4 U H3 H 1 13.095 0.007 . . . . . . B 12 U H3 . 34595 1 86 . 2 . 2 4 4 U H5 H 1 5.655 0.000 . . . . . . B 12 U H5 . 34595 1 87 . 2 . 2 4 4 U H6 H 1 7.759 0.013 . . . . . . B 12 U H6 . 34595 1 88 . 2 . 2 5 5 G H1 H 1 12.911 0.002 . . . . . . B 13 G H1 . 34595 1 89 . 2 . 2 5 5 G H1' H 1 5.750 0.006 . . . . . . B 13 G H1' . 34595 1 90 . 2 . 2 5 5 G H2' H 1 4.465 0.000 . . . . . . B 13 G H2' . 34595 1 91 . 2 . 2 5 5 G H8 H 1 7.727 0.001 . . . . . . B 13 G H8 . 34595 1 92 . 2 . 2 5 5 G H21 H 1 5.409 0.000 . . . . . . B 13 G H21 . 34595 1 93 . 2 . 2 5 5 G H22 H 1 7.266 0.000 . . . . . . B 13 G H22 . 34595 1 94 . 2 . 2 6 6 U H1' H 1 5.403 0.003 . . . . . . B 14 U H1' . 34595 1 95 . 2 . 2 6 6 U H2' H 1 4.609 0.006 . . . . . . B 14 U H2' . 34595 1 96 . 2 . 2 6 6 U H3 H 1 13.217 0.000 . . . . . . B 14 U H3 . 34595 1 97 . 2 . 2 6 6 U H4' H 1 4.440 0.007 . . . . . . B 14 U H4' . 34595 1 98 . 2 . 2 6 6 U H5 H 1 5.144 0.000 . . . . . . B 14 U H5 . 34595 1 99 . 2 . 2 6 6 U H6 H 1 7.776 0.007 . . . . . . B 14 U H6 . 34595 1 100 . 2 . 2 7 7 A H1' H 1 6.013 0.002 . . . . . . B 15 A H1' . 34595 1 101 . 2 . 2 7 7 A H2 H 1 7.117 0.004 . . . . . . B 15 A H2 . 34595 1 102 . 2 . 2 7 7 A H2' H 1 4.589 0.009 . . . . . . B 15 A H2' . 34595 1 103 . 2 . 2 7 7 A H3' H 1 4.730 0.003 . . . . . . B 15 A H3' . 34595 1 104 . 2 . 2 7 7 A H4' H 1 4.486 0.003 . . . . . . B 15 A H4' . 34595 1 105 . 2 . 2 7 7 A H8 H 1 8.121 0.005 . . . . . . B 15 A H8 . 34595 1 106 . 2 . 2 7 7 A H61 H 1 6.540 0.000 . . . . . . B 15 A H61 . 34595 1 107 . 2 . 2 7 7 A H62 H 1 8.003 0.000 . . . . . . B 15 A H62 . 34595 1 108 . 2 . 2 8 8 G H1 H 1 13.465 0.001 . . . . . . B 16 G H1 . 34595 1 109 . 2 . 2 8 8 G H1' H 1 5.782 0.006 . . . . . . B 16 G H1' . 34595 1 110 . 2 . 2 8 8 G H2' H 1 3.928 0.002 . . . . . . B 16 G H2' . 34595 1 111 . 2 . 2 8 8 G H3' H 1 4.267 0.000 . . . . . . B 16 G H3' . 34595 1 112 . 2 . 2 8 8 G H4' H 1 4.210 0.000 . . . . . . B 16 G H4' . 34595 1 113 . 2 . 2 8 8 G H8 H 1 7.456 0.004 . . . . . . B 16 G H8 . 34595 1 stop_ save_